3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C16H17N3O5 — CID 135871654

IUPAC3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESC=CCOc1ccc(-c2nnc(CCC(=O)O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C16H17N3O5/c1-3-8-24-12-6-4-10(9-13(12)23-2)15-17-16(22)11(18-19-15)5-7-14(20)21/h3-4,6,9H,1,5,7-8H2,2H3,(H,20,21)(H,17,19,22)
InChIKeyIBJBFTCCNFXWEW-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.42
Rot. Bonds8

About 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135871654) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135871654
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESC=CCOc1ccc(-c2nnc(CCC(=O)O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C16H17N3O5/c1-3-8-24-12-6-4-10(9-13(12)23-2)15-17-16(22)11(18-19-15)5-7-14(20)21/h3-4,6,9H,1,5,7-8H2,2H3,(H,20,21)(H,17,19,22)
InChIKeyIBJBFTCCNFXWEW-UHFFFAOYSA-N
XLogP1.42
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871658
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135872205
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 135872206
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871640
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
N-butan-2-yl-3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872177
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859459
N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135871654) is 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is C=CCOc1ccc(-c2nnc(CCC(=O)O)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is IBJBFTCCNFXWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-3-8-24-12-6-4-10(9-13(12)23-2)15-17-16(22)11(18-19-15)5-7-14(20)21/h3-4,6,9H,1,5,7-8H2,2H3,(H,20,21)(H,17,19,22).
What are the key properties of 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxy-4-prop-2-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135871654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).